4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine

C23H24N8OS — CID 90158444

IUPAC4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine
SMILESCCn1ncc(-c2nc3c(OC4CCN(c5nccc6sccc56)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H24N8OS/c1-4-31-14(2)17(11-27-31)21-28-19-22(29(21)3)25-13-26-23(19)32-15-6-9-30(12-15)20-16-7-10-33-18(16)5-8-24-20/h5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3
InChIKeyJGRNBZQSDIECNJ-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.82
Rot. Bonds5

About 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine

4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine (PubChem CID 90158444) has the molecular formula C23H24N8OS and a molecular weight of 460.57 g/mol. Its IUPAC name is 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine.

Molecular Properties

Compound Name4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine
PubChem CID90158444
Molecular FormulaC23H24N8OS
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC Name4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine
SMILESCCn1ncc(-c2nc3c(OC4CCN(c5nccc6sccc56)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H24N8OS/c1-4-31-14(2)17(11-27-31)21-28-19-22(29(21)3)25-13-26-23(19)32-15-6-9-30(12-15)20-16-7-10-33-18(16)5-8-24-20/h5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3
InChIKeyJGRNBZQSDIECNJ-UHFFFAOYSA-N
XLogP3.82
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine?
The IUPAC name of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine (CID 90158444) is 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine.
What is the SMILES notation for 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine?
The canonical SMILES for 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine is CCn1ncc(-c2nc3c(OC4CCN(c5nccc6sccc56)C4)ncnc3n2C)c1C.
What is the InChIKey of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine?
The InChIKey is JGRNBZQSDIECNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8OS/c1-4-31-14(2)17(11-27-31)21-28-19-22(29(21)3)25-13-26-23(19)32-15-6-9-30(12-15)20-16-7-10-33-18(16)5-8-24-20/h5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3.
What are the key properties of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine?
4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine has a molecular weight of 460.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine is sourced from PubChem (CID 90158444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).